3-chloro-2,2-dimethyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide

C14H17ClN4O — CID 63679034

IUPAC3-chloro-2,2-dimethyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide
SMILESCC(C)(CCl)C(=O)Nc1ccc(Cn2cncn2)cc1
InChIInChI=1S/C14H17ClN4O/c1-14(2,8-15)13(20)18-12-5-3-11(4-6-12)7-19-10-16-9-17-19/h3-6,9-10H,7-8H2,1-2H3,(H,18,20)
InChIKeyLFSFLEMHVNVCCR-UHFFFAOYSA-N
MW292.77 g/mol
LogP2.53
Rot. Bonds5

About 3-chloro-2,2-dimethyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide

3-chloro-2,2-dimethyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide (PubChem CID 63679034) has the molecular formula C14H17ClN4O and a molecular weight of 292.77 g/mol. Its IUPAC name is 3-chloro-2,2-dimethyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide.

Molecular Properties

Compound Name3-chloro-2,2-dimethyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide
PubChem CID63679034
Molecular FormulaC14H17ClN4O
Molecular Weight292.77 g/mol
Exact Mass292.11
IUPAC Name3-chloro-2,2-dimethyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide
SMILESCC(C)(CCl)C(=O)Nc1ccc(Cn2cncn2)cc1
InChIInChI=1S/C14H17ClN4O/c1-14(2,8-15)13(20)18-12-5-3-11(4-6-12)7-19-10-16-9-17-19/h3-6,9-10H,7-8H2,1-2H3,(H,18,20)
InChIKeyLFSFLEMHVNVCCR-UHFFFAOYSA-N
XLogP2.53
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.77
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2,2-dimethyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide?
The IUPAC name of 3-chloro-2,2-dimethyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide (CID 63679034) is 3-chloro-2,2-dimethyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide.
What is the SMILES notation for 3-chloro-2,2-dimethyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide?
The canonical SMILES for 3-chloro-2,2-dimethyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide is CC(C)(CCl)C(=O)Nc1ccc(Cn2cncn2)cc1.
What is the InChIKey of 3-chloro-2,2-dimethyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide?
The InChIKey is LFSFLEMHVNVCCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4O/c1-14(2,8-15)13(20)18-12-5-3-11(4-6-12)7-19-10-16-9-17-19/h3-6,9-10H,7-8H2,1-2H3,(H,18,20).
What are the key properties of 3-chloro-2,2-dimethyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide?
3-chloro-2,2-dimethyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide has a molecular weight of 292.77 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2,2-dimethyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide is sourced from PubChem (CID 63679034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).